Structure of PDB 2jap Chain A Binding Site BS02

Receptor Information

>2jap Chain A (length=245) Species: 1901 (Streptomyces clavuligerus)

SALQGKVALITGASSGIGEATARALAAEGAAVAIAARRVEKLRALGDELT
AAGAKVHVLELDVADRQGVDAAVASTVEALGGLDILVNNAGIMLLGPVED
ADTTDWTRMIDTNLLGLMYMTRAALPHLLRSKGTVVQMSSIAGRVNVRNA
AVYQATKFGVNAFSETLRQEVTERGVRVVVIEPGTTDTELRGHITHTATK
EMYEQRISQIRKLQAQDIAEAVRYAVTAPHHATVHEIFIRPTDQV

Ligand information

• Ligand ID: J01
• InChI: InChI=1S/C8H9NO5/c10-2-1-4-7(8(12)13)9-5(11)3-6(9)14-4/h1,6-7,10H,2-3H2,(H,12,13)/b4-1-/t6-,7-/m1/s1
• InChIKey: HZZVJAQRINQKSD-PBFISZAISA-N
• SMILES:
  OpenEye OEToolkits 1.5.0: C1[C@@H]2N(C1=O)[C@H](/C(=C/CO)/O2)C(=O)O
  CACTVS 3.341: OCC=C1O[CH]2CC(=O)N2[CH]1C(O)=O
  OpenEye OEToolkits 1.5.0: C1C2N(C1=O)C(C(=CCO)O2)C(=O)O
  CACTVS 3.341: OC\C=C1/O[C@@H]2CC(=O)N2[C@H]1C(O)=O
  ACDLabs 10.04: O=C2N1C(C(/OC1C2)=C/CO)C(=O)O
• Formula: C8 H9 N O5
• Name: (2R,3Z,5R)-3-(2-HYDROXYETHYLIDENE)-7-OXO-4-OXA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID;
  CLAVULANIC ACID
• ChEMBL: CHEMBL777
• DrugBank: DB00766
• ZINC: ZINC000003830569
• PDB chain: 2jap Chain A Residue 1249

Receptor-Ligand Complex Structure

Structure summary

• PDB: 2jap Clavulanic Acid Dehydrogenase: Structural and Biochemical Analysis of the Final Step in the Biosynthesis of the Beta-Lactamase Inhibitor Clavulanic Acid
• Resolution: 2.1 Å
• Binding residue (original residue number in PDB): M95 S142 A144 Y155 T187 Y205 R208
• Binding residue (residue number reindexed from 1): M93 S140 A142 Y153 T185 Y203 R206
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): S142 Y155 K159 A200
• Catalytic site (residue number reindexed from 1): S140 Y153 K157 A198

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding

External links

• PDB: RCSB:2jap, PDBe:2jap, PDBj:2jap
• PDBsum: 2jap
• PubMed: 17279617
• UniProt: Q9LCV7